@MOLECULE DB00875 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 1.3163 2.1381 0.7774 S.3 1 noname -0.0954 2 C1 0.7023 0.5113 0.9142 C.2 1 noname -0.0106 3 C2 1.1521 2.5035 -0.9267 C.2 1 noname -0.0129 4 C3 -0.1013 -0.0960 -0.1284 C.2 1 noname -0.0058 5 C4 1.0718 -0.1638 2.1126 C.2 1 noname -0.0223 6 C5 0.2953 1.7467 -1.7929 C.2 1 noname -0.0154 7 C6 1.9316 3.6184 -1.3638 C.2 1 noname -0.0319 8 C7 -0.4669 0.6334 -1.3075 C.2 1 noname -0.0243 9 C8 -0.4819 -1.4618 0.0694 C.2 1 noname -0.0066 10 C9 0.6418 -1.5112 2.2623 C.2 1 noname -0.0196 11 C10 0.2304 2.1749 -3.1797 C.2 1 noname -0.0408 12 C11 1.8239 3.9881 -2.7306 C.2 1 noname -0.0539 13 C12 -1.5663 0.4028 -2.0505 C.2 1 noname -0.0512 14 C13 -0.1186 -2.1618 1.2550 C.2 1 noname -0.0026 15 C14 0.9838 3.2871 -3.6320 C.2 1 noname -0.0541 16 C15 -2.7248 -0.4370 -2.0738 C.3 1 noname -0.0212 17 C16 -0.5289 -3.5513 1.4354 C.3 1 noname 0.4161 18 C17 -2.6954 -1.9684 -2.3035 C.3 1 noname 0.0018 19 F1 -0.0070 -4.3167 0.4248 F 1 noname -0.1661 20 F2 -0.0677 -4.0111 2.6418 F 1 noname -0.1661 21 F3 -1.8973 -3.6309 1.4089 F 1 noname -0.1661 22 N1 -3.9869 -2.5793 -1.9620 N.3 1 noname -0.3004 23 C18 -4.1086 -3.9745 -2.4966 C.3 1 noname 0.0111 24 C19 -4.4368 -2.2529 -0.5521 C.3 1 noname 0.0111 25 C20 -4.9925 -4.8907 -1.6007 C.3 1 noname 0.0112 26 C21 -4.2632 -3.4342 0.4152 C.3 1 noname 0.0112 27 N2 -4.8222 -4.7039 -0.1152 N.3 1 noname -0.2984 28 C22 -4.0745 -5.8332 0.4354 C.3 1 noname 0.0216 29 C23 -4.8405 -7.1306 0.1690 C.3 1 noname 0.0559 30 O1 -4.1143 -8.2274 0.7037 O.3 1 noname -0.3949 31 H1 1.6606 0.3312 2.8848 H 1 noname 0.0634 32 H2 2.5827 4.1651 -0.6816 H 1 noname 0.0634 33 H3 -1.0593 -1.9786 -0.6973 H 1 noname 0.0635 34 H4 0.9008 -2.0574 3.1693 H 1 noname 0.0629 35 H5 -0.3987 1.6492 -3.8979 H 1 noname 0.0629 36 H6 2.4031 4.8350 -3.0987 H 1 noname 0.0623 37 H7 -1.4981 1.1057 -2.8807 H 1 noname 0.0583 38 H8 0.9172 3.6033 -4.6730 H 1 noname 0.0622 39 H9 -3.1093 -0.3038 -1.0627 H 1 noname 0.0323 40 H10 -3.2718 -0.0279 -2.9233 H 1 noname 0.0323 41 H11 -2.5689 -2.1346 -3.3733 H 1 noname 0.0433 42 H12 -1.9790 -2.3895 -1.5981 H 1 noname 0.0433 43 H13 -4.6266 -3.8736 -3.4503 H 1 noname 0.0443 44 H14 -3.0990 -4.3842 -2.4654 H 1 noname 0.0443 45 H15 -3.7671 -1.4680 -0.2007 H 1 noname 0.0443 46 H16 -5.5086 -2.0657 -0.6181 H 1 noname 0.0443 47 H17 -6.0251 -4.6048 -1.8012 H 1 noname 0.0443 48 H18 -4.6625 -5.9115 -1.7932 H 1 noname 0.0443 49 H19 -3.1910 -3.6069 0.5084 H 1 noname 0.0443 50 H20 -4.8571 -3.2039 1.2997 H 1 noname 0.0443 51 H21 -3.1428 -5.8798 -0.1284 H 1 noname 0.0454 52 H22 -4.0516 -5.6806 1.5144 H 1 noname 0.0454 53 H23 -5.7718 -7.0950 0.7343 H 1 noname 0.0576 54 H24 -4.8630 -7.2942 -0.9085 H 1 noname 0.0576 55 H25 -4.1388 -8.1903 1.6627 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 2 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 14 17 1 20 16 18 1 21 17 19 1 22 17 20 1 23 17 21 1 24 18 22 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1